Journal ArticleDOI
Diisopropylammonium Bromide Is a High-Temperature Molecular Ferroelectric Crystal
Da Wei Fu,Hong-Ling Cai,Yuanming Liu,Qiong Ye,Wen Zhang,Yi Zhang,Xue Yuan Chen,Gianluca Giovannetti,Massimo Capone,Jiangyu Li,Ren-Gen Xiong +10 more
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TLDR
DIPAB is a molecular alternative to perovskite ferroelectrics and ferroelectric polymers in sensing, actuation, data storage, electro-optics, and molecular or flexible electronics and exhibits good piezoelectric response and well-defined ferro electric domains.Abstract:
Molecular ferroelectrics are highly desirable for their easy and environmentally friendly processing, light weight, and mechanical flexibility. We found that diisopropylammonium bromide (DIPAB), a molecular crystal processed from aqueous solution, is a ferroelectric with a spontaneous polarization of 23 microcoulombs per square centimeter [close to that of barium titanate (BTO)], high Curie temperature of 426 kelvin (above that of BTO), large dielectric constant, and low dielectric loss. DIPAB exhibits good piezoelectric response and well-defined ferroelectric domains. These attributes make it a molecular alternative to perovskite ferroelectrics and ferroelectric polymers in sensing, actuation, data storage, electro-optics, and molecular or flexible electronics.read more
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An organic-inorganic perovskite ferroelectric with large piezoelectric response
Yu-Meng You,Wei-Qiang Liao,Dewei Zhao,Heng-Yun Ye,Yi Zhang,Qionghua Zhou,Xianghong Niu,Jinlan Wang,Peng-Fei Li,Da-Wei Fu,Zhe-Ming Wang,Song Gao,Kunlun Yang,Jun-Ming Liu,Jiangyu Li,Jiangyu Li,Yanfa Yan,Ren-Gen Xiong +17 more
TL;DR: Trimethylchloromethyl ammonium trichloromanganese(II), an organic-inorganic perovskite ferroelectric crystal processed from aqueous solution, has a large d33 of 185 picocoulombs per newton and a high phase-transition temperature of 406 kelvin (K) (16 K above that of BTO), which makes it a competitive candidate for medical, micromechanical, and biomechanical applications.
Journal ArticleDOI
Dynamic molecular crystals with switchable physical properties
TL;DR: Recent advances in the development of stimuli-responsive, switchable crystalline compounds - referred to here as dynamic molecular crystals - are discussed and how different approaches can serve to prepare functional materials are suggested.
Journal ArticleDOI
Thin-film ferroelectric materials and their applications
TL;DR: In this article, the authors focus on thin-film ferroelectric materials and, in particular, on the possibility of controlling their properties through the application of strain engineering in conventional and unconventional ways, and discuss several exciting possibilities for the development of new devices, including those in electronic, thermal, photovoltaic applications, and transduction sensors and actuators.
Journal ArticleDOI
Metal-free three-dimensional perovskite ferroelectrics
Heng-Yun Ye,Yuan-Yuan Tang,Peng-Fei Li,Wei-Qiang Liao,Wei-Qiang Liao,Ji-Xing Gao,Xiu-Ni Hua,Hu Cai,Ping-Ping Shi,Ping-Ping Shi,Yu-Meng You,Ren-Gen Xiong,Ren-Gen Xiong +12 more
TL;DR: A family of metal-free organic perovskite ferroelectrics with the characteristic three-dimensional structure is found, among which MDABCO (N-methyl-N'-diazabicyclo[2.2]octonium)–ammonium triiodide has a spontaneous polarization, which makes it attractive for use in flexible devices, soft robotics, biomedical devices, and other applications.
Journal ArticleDOI
A lead-halide perovskite molecular ferroelectric semiconductor
Wei-Qiang Liao,Yi Zhang,Chun-Li Hu,Jiang-Gao Mao,Heng-Yun Ye,Peng-Fei Li,Songping D. Huang,Ren-Gen Xiong +7 more
TL;DR: Pb-layered perovskite (benzylammonium)2PbCl4 is ferroelectric with semiconducting behaviours, and this finding throws light on the new properties of the hybrid organo-plumbate or stannate compounds and provides a new way to develop new semiconductor ferroelectrics.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
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Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
Journal ArticleDOI
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
Journal ArticleDOI
Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.